2-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride

C23H27ClFN7O3 — CID 175653154

About 2-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride

2-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride (PubChem CID 175653154) has the molecular formula C23H27ClFN7O3 and a molecular weight of 503.97 g/mol. Its IUPAC name is 2-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride.

Molecular Properties

• Compound Name: 2-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride
• PubChem CID: 175653154
• Molecular Formula: C23H27ClFN7O3
• Molecular Weight: 503.97 g/mol
• Exact Mass: 503.18
• IUPAC Name: 2-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride
• SMILES: CCOc1ccc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)cc1OC.Cl
• InChI: InChI=1S/C23H26FN7O3.ClH/c1-3-34-19-9-4-16(14-20(19)32-2)15-25-30-22-27-21(26-18-7-5-17(24)6-8-18)28-23(29-22)31-10-12-33-13-11-31;/h4-9,14-15H,3,10-13H2,1-2H3,(H2,26,27,28,29,30);1H/b25-15+
• InChIKey: MMSUPXABYSCQPY-BUWMAIPZSA-N
• XLogP: 3.87
• TPSA: 106.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.97
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride?

The IUPAC name of 2-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride (CID 175653154) is 2-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride.

What is the SMILES notation for 2-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride?

The canonical SMILES for 2-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride is CCOc1ccc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)cc1OC.Cl.

What is the InChIKey of 2-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride?

The InChIKey is MMSUPXABYSCQPY-BUWMAIPZSA-N. The full InChI is InChI=1S/C23H26FN7O3.ClH/c1-3-34-19-9-4-16(14-20(19)32-2)15-25-30-22-27-21(26-18-7-5-17(24)6-8-18)28-23(29-22)31-10-12-33-13-11-31;/h4-9,14-15H,3,10-13H2,1-2H3,(H2,26,27,28,29,30);1H/b25-15+;.

What are the key properties of 2-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride?

2-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride has a molecular weight of 503.97 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride is sourced from PubChem (CID 175653154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).